6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C12H11BrN2OS — CID 16720692

IUPAC6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(Cc2cccc(Br)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H11BrN2OS/c1-7-10(14-12(17)15-11(7)16)6-8-3-2-4-9(13)5-8/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyNXQABPHTJFNVHA-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.09
Rot. Bonds2

About 6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one

6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 16720692) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID16720692
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(Cc2cccc(Br)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H11BrN2OS/c1-7-10(14-12(17)15-11(7)16)6-8-3-2-4-9(13)5-8/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyNXQABPHTJFNVHA-UHFFFAOYSA-N
XLogP3.09
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 16720692) is 6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1c(Cc2cccc(Br)c2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is NXQABPHTJFNVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-7-10(14-12(17)15-11(7)16)6-8-3-2-4-9(13)5-8/h2-5H,6H2,1H3,(H2,14,15,16,17).
What are the key properties of 6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 311.20 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 16720692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).